cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

C22H38CeO4-2 — CID 171030514

IUPACcerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ce]
InChIInChI=1S/2C11H20O2.Ce/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/p-2/b2*8-7-;
InChIKeyNJUIMVOMXFXJTM-ATMONBRVSA-L
MW506.66 g/mol
LogP3.78
Rot. Bonds2

About cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (PubChem CID 171030514) has the molecular formula C22H38CeO4-2 and a molecular weight of 506.66 g/mol. Its IUPAC name is cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).

Molecular Properties

Compound Namecerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
PubChem CID171030514
Molecular FormulaC22H38CeO4-2
Molecular Weight506.66 g/mol
Exact Mass506.18
IUPAC Namecerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ce]
InChIInChI=1S/2C11H20O2.Ce/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/p-2/b2*8-7-;
InChIKeyNJUIMVOMXFXJTM-ATMONBRVSA-L
XLogP3.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 134067804
tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
CID 74370500
CID 170997453
CID 170997453
ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 57369679
praseodymium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 5489947
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
CID 139134387
silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
CID 139172140
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
iodanium 2,2-dimethylpropanoate
CID 172810367
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179

Frequently Asked Questions

What is the IUPAC name of cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The IUPAC name of cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (CID 171030514) is cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).
What is the SMILES notation for cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The canonical SMILES for cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ce].
What is the InChIKey of cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The InChIKey is NJUIMVOMXFXJTM-ATMONBRVSA-L. The full InChI is InChI=1S/2C11H20O2.Ce/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/p-2/b2*8-7-;.
What are the key properties of cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) has a molecular weight of 506.66 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is sourced from PubChem (CID 171030514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).